BioKT / MasterMSMLinks
Python package for generating Markov state models
☆17Updated 3 years ago
Alternatives and similar repositories for MasterMSM
Users that are interested in MasterMSM are comparing it to the libraries listed below
Sorting:
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 2 months ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Scripts for using pymol together with quantum chemistry programs☆18Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 4 months ago
- The future of Packmol☆39Updated 5 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆86Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- ☆61Updated 4 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- ☆10Updated 5 years ago
- Automated calculation of cavity in molecular cages☆23Updated 8 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Implementation of various machine learning representations for molecules☆25Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- tmQM dataset files☆58Updated 8 months ago
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆54Updated last month